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HEAS Data Platform · Materials Science Database

V2NiAgO6

Alexandria ALEX

Alex-ID: agm004975889 · Space group: C2/c (#15)

Basic Information

Formula
V2NiAgO6
Alex-ID
agm004975889
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
297.15
ų
Cell a
5.9349
Å
Cell b
7.4863
Å
Cell c
7.4863
Å
α angle
79.31
°
β angle
71.30
°
γ angle
71.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2NiAgO6
V
4.00 · 20.0%
Ni
2.00 · 10.0%
Ag
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
-1.6754
eV/atom
Corrected total energy
-146.7502
eV
Raw total energy
-127.2667
eV

Electronic Structure

Indirect band gap
0.9492
eV
Direct band gap
0.9492
eV
DOS at Fermi level
-0.0652
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_823_spg15

Decomposition

V2NiO6 Ag

Computed at

2023-01-15 06:33:29.448021

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004975889).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004975889
data_agm004975889
_cell_length_a     5.93494
_cell_length_b     7.48631
_cell_length_c     7.48631
_cell_angle_alpha  79.30949
_cell_angle_beta   71.29656
_cell_angle_gamma  71.29656
_cell_volume       297.14967
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.29909 0.78782 0.59621 1.00000
  V2 V 0.20091 0.40379 0.21218 1.00000
  V3 V 0.70091 0.21218 0.40379 1.00000
  V4 V 0.79909 0.59621 0.78782 1.00000
  Ni1 Ni 0.25000 0.18909 0.81091 1.00000
  Ni2 Ni 0.75000 0.81091 0.18909 1.00000
  Ag1 Ag 0.25000 0.90715 0.09285 1.00000
  Ag2 Ag 0.75000 0.09285 0.90715 1.00000
  O1 O 0.17501 0.97779 0.72764 1.00000
  O2 O 0.32499 0.27236 0.02221 1.00000
  O3 O 0.82499 0.02221 0.27236 1.00000
  O4 O 0.67501 0.72764 0.97779 1.00000
  O5 O 0.40237 0.86076 0.36350 1.00000
  O6 O 0.09763 0.63650 0.13924 1.00000
  O7 O 0.59763 0.13924 0.63650 1.00000
  O8 O 0.90237 0.36350 0.86076 1.00000
  O9 O 0.05987 0.67269 0.63117 1.00000
  O10 O 0.44013 0.36883 0.32731 1.00000
  O11 O 0.94013 0.32731 0.36883 1.00000
  O12 O 0.55987 0.63117 0.67269 1.00000
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